The binding sites of Iron atom in the structure of Cytochrome C Peroxidase From G. Sulfurreducens, Wild Type (pdb code 3hq6). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3hq6 structure was solved by M.HOFFMANN, J.SEIDEL, O.EINSLE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:

Resolution (A)

70.0-2.0

Space group

P1

a (A)

54.241

b (A)

55.783

c (A)

78.644

alpha (°)

68.69

beta (°)

71.84

gamma (°)

57.76

Rfactor (%)

18.9

Rfree (%)

26.6

Iron Binding Sites:

Iron binding site 1 out of 4 in 3hq6

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Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3hq6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: A: His77, A: His93, A: Hem400,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 A:His77

2.06

Fe

ND1 A:His77

4.09

Fe

CD2 A:His77

3.14

Fe

CE1 A:His77

2.92

Fe

CG A:His77

4.22

Fe

NE2 A:His93

2.02

Fe

ND1 A:His93

4.15

Fe

CD2 A:His93

2.92

Fe

CE1 A:His93

3.09

Fe

CG A:His93

4.10

Fe

C2D A:Hem400

4.21

Fe

NC A:Hem400

2.06

Fe

CHB A:Hem400

3.29

Fe

CHC A:Hem400

3.48

Fe

C3D A:Hem400

4.23

Fe

NA A:Hem400

1.97

Fe

CHA A:Hem400

3.51

Fe

C2A A:Hem400

4.27

Fe

C1D A:Hem400

2.95

Fe

C4A A:Hem400

2.90

Fe

C4B A:Hem400

3.06

Fe

C3A A:Hem400

4.16

Fe

C4C A:Hem400

3.04

Fe

C2B A:Hem400

4.24

Fe

C1C A:Hem400

3.11

Fe

C2C A:Hem400

4.29

Fe

ND A:Hem400

1.99

Fe

CHD A:Hem400

3.36

Fe

C1B A:Hem400

3.00

Fe

NB A:Hem400

1.96

Fe

FE A:Hem400

0.00

Fe

C3C A:Hem400

4.28

Fe

C3B A:Hem400

4.24

Fe

C4D A:Hem400

3.06

Fe

C1A A:Hem400

3.11

interactive model:

Iron binding site 2 out of 4 in 3hq6

Click to enlarge

Click to enlarge

Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3hq6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: A: His223, A: Met297, A: Hem401,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 A:His223

2.03

Fe

ND1 A:His223

4.10

Fe

CD2 A:His223

3.09

Fe

CE1 A:His223

2.95

Fe

CG A:His223

4.19

Fe

CB A:Met297

4.29

Fe

CE A:Met297

3.52

Fe

CG A:Met297

3.33

Fe

SD A:Met297

2.11

Fe

C2D A:Hem401

4.22

Fe

NC A:Hem401

2.05

Fe

CHB A:Hem401

3.44

Fe

CHC A:Hem401

3.54

Fe

C3D A:Hem401

4.23

Fe

NA A:Hem401

2.04

Fe

CHA A:Hem401

3.43

Fe

C2A A:Hem401

4.27

Fe

C1D A:Hem401

3.01

Fe

C4A A:Hem401

3.06

Fe

C4B A:Hem401

3.17

Fe

C3A A:Hem401

4.27

Fe

C4C A:Hem401

3.01

Fe

C2B A:Hem401

4.32

Fe

C1C A:Hem401

3.14

Fe

C2C A:Hem401

4.32

Fe

ND A:Hem401

2.04

Fe

CHD A:Hem401

3.34

Fe

C1B A:Hem401

3.10

Fe

NB A:Hem401

2.13

Fe

FE A:Hem401

0.00

Fe

C3C A:Hem401

4.24

Fe

C3B A:Hem401

4.36

Fe

C4D A:Hem401

3.03

Fe

C1A A:Hem401

3.06

interactive model:

Iron binding site 3 out of 4 in 3hq6

Click to enlarge

Click to enlarge

Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3hq6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: B: His77, B: His93, B: Hem400,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 B:His77

2.03

Fe

ND1 B:His77

4.10

Fe

CD2 B:His77

3.07

Fe

CE1 B:His77

2.96

Fe

CG B:His77

4.17

Fe

NE2 B:His93

1.98

Fe

ND1 B:His93

4.07

Fe

CD2 B:His93

2.95

Fe

CE1 B:His93

2.98

Fe

CG B:His93

4.08

Fe

C2D B:Hem400

4.22

Fe

NC B:Hem400

2.00

Fe

CHB B:Hem400

3.36

Fe

CHC B:Hem400

3.53

Fe

C3D B:Hem400

4.21

Fe

NA B:Hem400

2.00

Fe

CHA B:Hem400

3.44

Fe

C2A B:Hem400

4.25

Fe

C1D B:Hem400

3.03

Fe

C4A B:Hem400

3.00

Fe

C4B B:Hem400

3.10

Fe

C3A B:Hem400

4.22

Fe

C4C B:Hem400

3.01

Fe

C2B B:Hem400

4.23

Fe

C1C B:Hem400

3.13

Fe

C2C B:Hem400

4.31

Fe

ND B:Hem400

1.99

Fe

CHD B:Hem400

3.42

Fe

C1B B:Hem400

3.02

Fe

NB B:Hem400

2.07

Fe

FE B:Hem400

0.00

Fe

C3C B:Hem400

4.25

Fe

C3B B:Hem400

4.28

Fe

C4D B:Hem400

3.01

Fe

C1A B:Hem400

3.06

interactive model:

Iron binding site 4 out of 4 in 3hq6

Click to enlarge

Click to enlarge

Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3hq6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: B: His223, B: Met297, B: Hem401,